PubChemLite - Lappaphen a (C27H26O4S2)

Structural Information

Molecular Formula

SMILES

CC#CC1=CC=C(S1)C2=CC=C(S2)C(=O)CC3(C4CCC(=C)C5CCC(=C)C5C4OC3=O)O

InChI

InChI=1S/C27H26O4S2/c1-4-5-17-8-11-22(32-17)23-13-12-21(33-23)20(28)14-27(30)19-10-7-15(2)18-9-6-16(3)24(18)25(19)31-26(27)29/h8,11-13,18-19,24-25,30H,2-3,6-7,9-10,14H2,1H3

InChIKey

WKQBNYGTPIGLMV-UHFFFAOYSA-N

Compound name

3-hydroxy-6,9-dimethylidene-3-[2-oxo-2-[5-(5-prop-1-ynylthiophen-2-yl)thiophen-2-yl]ethyl]-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	479.13454	236.5
[M+Na]+	501.11648	247.5
[M-H]-	477.11998	246.7
[M+NH4]+	496.16108	251.9
[M+K]+	517.09042	239.2
[M+H-H2O]+	461.12452	230.7
[M+HCOO]-	523.12546	239.3
[M+CH3COO]-	537.14111	242.7
[M+Na-2H]-	499.10193	224.9
[M]+	478.12671	233.2
[M]-	478.12781	233.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.13454

236.5

[M+Na]+

501.11648

247.5

[M-H]-

477.11998

246.7

[M+NH4]+

496.16108

251.9

[M+K]+

517.09042

239.2

[M+H-H2O]+

461.12452

230.7

[M+HCOO]-

523.12546

239.3

[M+CH3COO]-

537.14111

242.7

[M+Na-2H]-

499.10193

224.9

[M]+

478.12671

233.2

[M]-

478.12781

233.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Lappaphen a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe